June 21, 2021

I, Science

The science magazine of Imperial College

In April 2003 UK’s national hero of informatics, HPCx, was the second most powerful supercomputer in the world, but a new superhero was destined to substitute it within four years: HECToR’s time had arrived.

HECToR, whose acronym stays for High End Computing Terascale Resources, started to be under the spotlights in October 2007 and is currently the most powerful operating supercomputer in UK, which is able to perform simulations at 360 TeraFLOPS, in other words it can perform 360 million-million calculations per second, corresponding to 68,000 calculations every second done by every man, woman and child on Earth. Moreover, it is a huge “box of information” with a total memory of 80 Terabytes, which is equivalent to that of 49,000 iPod Nanos.

It was the year 2004 when Engineering and Physical Sciences Research Council (EPSRC), the UK’s government funding agency for scientific research, invoked an International Review Panel on Supercomputing, in which they entrusted Cray’s company the construction of the most power UK’s supercomputer and nominated four UK institutions to look after it.

University of Edinburgh hosts the supercomputer and provides system management, and assistance and Edinburgh Parallel Computing Centre is in charge of solving all the possible problems related to the hardware. Meanwhile, in Oxford, mathematicians and computer scientists of the Numerical Algorithm Group (NAG) write all the software and scientific libraries for the parallelisation of the scientific simulation programs on the supercomputer. Finally EPSRC deals with HECToR’s administration and interfaces it to the scientific community in UK. In order to use the supercomputer the users have to write a scientific proposal showing what they want to study and the reason why HECToR is fundamental for their studies. Once the proposal is approved, EPSRC will allocate the requested amount of time to their account for using the supercomputer resources.

Let us explore the scenes behind HECToR, and let us have a look into the bits daily running on the machine since October 2007.
HECToR is shared by universities around UK, but also by science research centres, who apply computer modelling in many different scientific field, from cosmology to medicine.

Astronomers Richard Bower’s group from Durham University and Robert Crain from Swinburne University are using HECToR to simulate the formation of galaxies and understand the process of gases condensation into stars, via gravitational interactions and atomic/molecular cooling.

On the other hand, Oxford scientists are using the supercomputer to study Cardiac Arrhythmia by simulating the way that electrical impulses travel around the heart in order to understand the cardiac activity. “[…] if we can build a reliable and robust model we can hopefully experiment with new ways to control this activity, which might eventually lead to better technology to treat arrhythmias”, says Dr. Joe Pitt-Francis, one of the project’s leaders.

HECToR is also used by biologists at University of Edinburgh to speed up gene analysis and to investigate the relationship between genetic markers and colorectal cancer, which causes the death of 16,000 people in UK every year.

Another field where HECToR is particularly helpful is bioinformatics, the scientific discipline which focuses on the design of new drugs. Designing new drugs is a very complex task and thousands of candidate drugs molecules must be screened against their targets, with only the promising ones being selected for further development. So far, too simple models of the organic candidate molecules have been used by scientists in order to have drug screenings in reasonable time. Taking advantage of the great computational power of the machine, scientists at University of Bristol are now improving the description of the molecules which will give them a better understanding of the interaction between a candidate molecule and a protein; this will ultimately result in a better process for drugs design.

Scientists at University of Southampton are using HECToR for modelling the behaviour of fluid flows and the flow patterns developed by aircraft wings. In particular they want to study the turbulent regime in which the flow becomes very complex. A similar problem occurs also in combustion, a process which affects a lot of technologies from gas turbines in power stations to harmful emissions from jets aircraft. Scientists at the University of Cambridge are using HECToR to simulate and understanding the behaviour of flame in very fine details, a type of information that experiments alone cannot provide at the moment.

A very big group of UK scientists in HECToR’s friend list are Chemists and Material scientists. They use simulations to understand the chemical, mechanical and electronic properties of traditional and new material at atomistic levels, for future applications in fields ranging from energy conversion/storage to catalysis and elasticity. For instance, Prof. Coveney from University College London uses HECToR to simulate and understand the very complex-and for some aspects still puzzling-structure of clays, while Prof Annett from University of Bristol studies the correlation between structural and electronic properties of High-T superconductors.
Scientists at Lancaster University started to simulate and design single-molecule transistor devices. The field is at its infancy, but in case of success, it could lead to an age of transistors which will be 100 times smaller and 100 times more powerful than the conventional ones.

HECToR is also used for simulations in the field of Climate and Earth’s science, for example to study the convective motion of clouds which determines the tropical storms or to understand the relationship between changes in Earth’s magnetic field and the structure and temperature of Earth’s core.

HECToR has been also used for simulations in more unconventional fields, such as palaeontology, in which a collaborative US and UK project, funded by National Geographic, has studied how dinosaurs moved, or such as fusion energy power at the Culham Centre, where physicists have been studying how turbulences in extremely hot plasma switch off the fusion reactions.

HECToR is still 20 times slower than “K”, the fastest supercomputer in the world (see previous blog “Don’t Stop Me Know”), which will be operative in 2012, but judging the amount of work it has been carrying on and the amount of discoveries it has lead to, we can consider 282 million dollars a more than worthy price for this National superhero.